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RESEARCH PRODUCT

Theory of Nuclear Quantum Dynamics Simulations

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In Chap. 2, we have seen that the theoretical study of a molecular system is, in a vast majority of cases, separated in two steps. In a first step, the electronic structure of the system is studied by solving the electronic Schrodinger equation with fixed nuclei. This approach, combined with geometry optimization techniques, allows one to locate the important features of the various potential energy surfaces (PESs) of the electronic states of interest. In the context of photochemistry, as seen in Chap. 3, this approach allows one to characterize the various decay pathways of the molecule after photoexcitation. This information can then be used to interpret the various decay time constants obtained from time-resolved spectroscopic measurements.